A direct neutral reaction on forsterite surfaces, rather than the Strecker pathway, can spontaneously form glycine through a low-barrier exoergic process at temperatures above 150 K, but the product’s strong adsorption and distinct altered spectral features may explain its non-detection in interstellar observations.

The nudged elastic band method has been implemented in the CRYSTAL code using Gaussian-type orbitals and hybrid functionals, and validated on molecular and periodic zeolite systems, enabling accurate transition state characterization for condensed-phase reactions.

A computationally modeled non-diffusive three-body reaction on water ice—involving CO hydrogenation near a CH₃ radical—can efficiently form acetaldehyde at temperatures as low as 10 K, offering a potential route to interstellar complex organic molecules in cold environments without requiring radical diffusion.

Confining an Fe₁₃ nanocluster within a chabazite zeolite shifts the chemoselectivity of CS + H₂ from hydrogenation to C–S bond cleavage (forming H₂S and CH₄ instead of H₂CS), suggesting zeolites as nanoreactors that could help address the interstellar missing sulfur problem.

A multiscale computational framework for H₂S diffusion on amorphous solid water reveals negligible thermal diffusion below 20 K and no universal scaling between binding energy and diffusion barriers, challenging current assumptions in astrochemical models.

Single iron atoms on a silicon carbide surface can catalyze Fischer–Tropsch-type reactions to convert interstellar H₂ and CO into formaldehyde (viable above 200 K) and methanol (viable above 350 K), suggesting a route to complex organics in protoplanetary disks and comets.

Crystalline forsterite surface significantly catalyzes the tetramerization of hydrogen cyanide into prebiotic diaminomaleonitrile at temperatures above 300 K, particularly when assisted by water, suggesting Mg-rich silicates could drive key prebiotic chemistry on early rocky bodies.

Reliable binding energies for 19 interstellar complex organic molecules on realistic water ice surfaces, calculated via a quantum chemical approach, are crucial for accurately modeling their snow lines and solid-to-gas transitions in cosmic regions like hot cores and protoplanetary disks.

Porous, fractal dust grains likely exist across various cosmic environments and critically influence astrochemical processes by increasing surface area and accessibility, warranting their inclusion in future models for accurate astrophysical and astrobiological studies.

The higher observed abundance of interstellar methylformate over glycolaldehyde is better explained by methylformate’s weaker binding energy on icy grains, facilitating its desorption, rather than by differences in the reaction barriers for their surface formation.